diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate

C26H34FNO4 — CID 139755755

IUPACdiethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(C2CCCCC2)=C(C(=O)OCC)C1c1ccc(F)cc1
InChIInChI=1S/C26H34FNO4/c1-5-31-25(29)21-20(17-12-14-19(27)15-13-17)22(26(30)32-6-2)24(28-23(21)16(3)4)18-10-8-7-9-11-18/h12-16,18,20,28H,5-11H2,1-4H3
InChIKeyPQCWWGMVKRRYKU-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.38
Rot. Bonds7

About diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139755755) has the molecular formula C26H34FNO4 and a molecular weight of 443.56 g/mol. Its IUPAC name is diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID139755755
Molecular FormulaC26H34FNO4
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Namediethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(C2CCCCC2)=C(C(=O)OCC)C1c1ccc(F)cc1
InChIInChI=1S/C26H34FNO4/c1-5-31-25(29)21-20(17-12-14-19(27)15-13-17)22(26(30)32-6-2)24(28-23(21)16(3)4)18-10-8-7-9-11-18/h12-16,18,20,28H,5-11H2,1-4H3
InChIKeyPQCWWGMVKRRYKU-UHFFFAOYSA-N
XLogP5.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Lacidipine
CID 5311217
1,4-Dihydro-2,6-dimethyl-4-phenyl-3,5-pyridinecarboxylic acid dimethyl ester
CID 129839
Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
Mrs1097
CID 9953766
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(2-(trifluoromethyl)phenyl)-3,5-pyridinedicarboxylate
CID 3040958
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, ethyl ester
CID 202803
Diisopropyl 2,6-dimethyl-4-(4-methyl-PH)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523963
3,5-Dimethyl 2,6-dimethyl-4-[4-(propan-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 717286
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-3,5-pyridinedicarboxylate
CID 726130
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
Nemadipine-A
CID 2856102
2,6-Dimethyl-4-P-tolyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
CID 376363

Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 139755755) is diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C(C)C)NC(C2CCCCC2)=C(C(=O)OCC)C1c1ccc(F)cc1.
What is the InChIKey of diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PQCWWGMVKRRYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO4/c1-5-31-25(29)21-20(17-12-14-19(27)15-13-17)22(26(30)32-6-2)24(28-23(21)16(3)4)18-10-8-7-9-11-18/h12-16,18,20,28H,5-11H2,1-4H3.
What are the key properties of diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 443.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139755755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).